A method for obtaining appropriate reaction coordinates is required to identify transition states distinguishing product and reactant in complex molecular systems.

Chemical Physics Soft Condensed Matter

We describe Qiskit, a software development kit for quantum information science.

Quantum Physics Emerging Technologies

We describe an optimal procedure, as well as its efficient software implementation, for exact and approximate synthesis of two-qubit unitary operations into any prescribed discrete family of XX-type interactions and local gates.

Quantum Physics Symplectic Geometry 81Q99, 53D45

Our goal is to mitigate the application impact of crosstalk noise through software techniques.

Quantum Physics Emerging Technologies

An important building block for many quantum circuit optimization techniques is pattern matching, where given a large and a small quantum circuit, we are interested in finding all maximal matches of the small circuit, called pattern, in the large circuit, considering pairwise commutation of quantum gates.

Quantum Physics Data Structures and Algorithms

The novel system is a non-dispersive non-hydrostatic extension of the classical Saint-Venant equations.

Classical Physics Analysis of PDEs Numerical Analysis Computational Physics Fluid Dynamics

Here we present a feature-rich CPM implementation, called ELECTRODE, for the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS), which includes a constrained charge method and a thermo-potentiostat.

Chemical Physics Computational Physics

We use the MERA to approximate the ground state wave function of the infinite, one-dimensional transverse field Ising model at criticality, and extract conformal data from the optimized ansatz.

Computational Physics